3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol

C12H16N6O2S2 — CID 155541037

IUPAC3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nncc(-c2cnnc(SCCCO)n2)n1
InChIInChI=1S/C12H16N6O2S2/c19-3-1-5-21-11-15-9(7-13-17-11)10-8-14-18-12(16-10)22-6-2-4-20/h7-8,19-20H,1-6H2
InChIKeyFUGCIZWAXUIGKC-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.67
Rot. Bonds9

About 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol

3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol (PubChem CID 155541037) has the molecular formula C12H16N6O2S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol
PubChem CID155541037
Molecular FormulaC12H16N6O2S2
Molecular Weight340.43 g/mol
Exact Mass340.08
IUPAC Name3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nncc(-c2cnnc(SCCCO)n2)n1
InChIInChI=1S/C12H16N6O2S2/c19-3-1-5-21-11-15-9(7-13-17-11)10-8-14-18-12(16-10)22-6-2-4-20/h7-8,19-20H,1-6H2
InChIKeyFUGCIZWAXUIGKC-UHFFFAOYSA-N
XLogP0.67
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol with MolForge

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Related Compounds

3-(2-methoxyethylsulfanyl)-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 155565039
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
CID 115355266
4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol
CID 61297348
3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-ol
CID 43388629
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
3-pyridin-4-ylsulfanylpropan-1-ol
CID 19079134
5-(4-amino-6-methylpyrimidin-2-yl)sulfanylpentan-1-ol
CID 60613840
3-[[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
CID 80890395
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
CID 78925728
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 6417104
4-[3-(3-hydroxypropyl)-1,2,4-triazin-5-yl]phenol
CID 136699767

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol (CID 155541037) is 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol is OCCCSc1nncc(-c2cnnc(SCCCO)n2)n1.
What is the InChIKey of 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol?
The InChIKey is FUGCIZWAXUIGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S2/c19-3-1-5-21-11-15-9(7-13-17-11)10-8-14-18-12(16-10)22-6-2-4-20/h7-8,19-20H,1-6H2.
What are the key properties of 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol?
3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol has a molecular weight of 340.43 g/mol, XLogP of 0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(3-hydroxypropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 155541037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).